2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one

C16H10BrF3O — CID 71421957

IUPAC2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
SMILESO=C(C(=CC(F)(F)F)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H10BrF3O/c17-13-8-6-11(7-9-13)14(10-16(18,19)20)15(21)12-4-2-1-3-5-12/h1-10H
InChIKeyZNSDKPZBRCAKKJ-UHFFFAOYSA-N
MW355.15 g/mol
LogP5.28
Rot. Bonds3

About 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one

2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one (PubChem CID 71421957) has the molecular formula C16H10BrF3O and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
PubChem CID71421957
Molecular FormulaC16H10BrF3O
Molecular Weight355.15 g/mol
Exact Mass353.99
IUPAC Name2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
SMILESO=C(C(=CC(F)(F)F)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H10BrF3O/c17-13-8-6-11(7-9-13)14(10-16(18,19)20)15(21)12-4-2-1-3-5-12/h1-10H
InChIKeyZNSDKPZBRCAKKJ-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.15
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one
CID 132822012
(E)-1,2,4,4-tetraphenylpent-2-en-1-one
CID 101103780
(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 126363906
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 122402631
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
CID 11228064
(Z)-1,2,4-triphenylbut-2-ene-1,4-dione
CID 5369696
4-bromobenzoic acid;copper
CID 67824318

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The IUPAC name of 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one (CID 71421957) is 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The canonical SMILES for 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one is O=C(C(=CC(F)(F)F)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The InChIKey is ZNSDKPZBRCAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3O/c17-13-8-6-11(7-9-13)14(10-16(18,19)20)15(21)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one has a molecular weight of 355.15 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 71421957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).